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Recent recommendations for nomenclature by IUPAC

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Page 1: Recent recommendations for nomenclature by IUPAC

n Monitor 223

from inception to operation. This will cover such areas as the review of the laboratory, the specification documents, the support required for a sys- tem and the styles of im- plementation

- The principles of project management and the use of work breakdown structures to plan and control the im- plementation

- Encouraging and fostering user involvement in the LIMS

- The user’s view of computers and databases. The manage- ment of data and information

- The concepts of acceptance testing and validation. The impact of government guide- lines and regulations on LIMS

The course organ&r is Dr. R.D. McDowall of the Wellcome

Foundation, who is also the editor of the new section on Laboratory Information Management within this Journal.

Further information can be ob tained from: MS L. Hart, The Royal Society of Chemistry, Burlington House, Piccadilly, London WlV OBN, U.K. Tel: +44 (0171437~6656. Fax: +44 (01714373663.

D News

Scientific and technical databases for personal computers - U.S. National Institute of Standards and Technology

As part of the Standard Reference Data Program of the U.S. Nation- al Institute of Standards and Technology (NIST), high quality reference data sets in a variety of fields are now available for com- puter users. The fields include thermodynamics, thermophysics of fluids, analytical chemistry and material characterization, phys- ics, chemical kinetics, and engi- neering materials properties. The computer databases can be licensed for personal computers, online use, in-house mainframes, instrument computers or third party distribution. The databases

can be provided on diskettes or magnetic tapes as appropriate.

The databases for analytical chemistry include the NIST/EPA/ MSDC Mass Spectral Database with over 50 000 electron ioniza- tion mass spectra with quality in- dices; the NIST Crystal Data with crystallographic data for over 100 000 materials; the NIST X- ray Photoelectron Spectroscopy with over 13 000 line positions, chemical shifts, and splittings; the NIST/CARB Biological Macro- molecule Crystallization with crystallization conditions and unit cell parameters; and the NIST/ Sandia ICDD Electron Diffraction with structural and chemical data for over 70 000 inorganic com- pounds.

Other databases of possible in- terest to chemometricians are the NIST Chemical Kinetics, which contains gas phase data on over 2000 reactions, and the Physics databases Electron stopping Powers, X-ray and Gamma-ray Attenuations, NIST Atomic Tran-

sition Probabilities, and NIST Vibrational and Electronic Ener- gy Levels of Small Polyatomic Transient Molecules. For further information contact: Standard Reference Data, National In- stitute of Standards and Technol-

ogy, A323 Physics Building, Gaithersburg, MD 20899, U.S.A. Tel.‘(301) 9752208.

Recent recommendations for nomenclature by IUPAC

IUPAC recently published recom- mendations for sampling in analytical chemistry 111. The document was prepared by W. Horwitz of the Center for Food Safety and Applied Nutrition

Page 2: Recent recommendations for nomenclature by IUPAC

224 Chemometrics and Intelligent Laboratory Systems n

(FDA). Much attention is paid to a definition of the word ‘sample’, so that it comes closer to the statistical meaning of that word. The term should be applied only to describe a portion of material thought to represent a larger body of material. The author gives many examples where the term is not correctly used, e.g. “Sample enrichment is performed by evaporation” where the word ‘analyte’ would be preferable, or “Transfer the sample solution to the distillation flask” where one could substitute the term ‘test’ (test solution). It goes on to des- cribe sampling processes and the terms to be used. Definitions are given for terms such as sampling plan, homogeneity, heterogeneity, sampling error, lot, batch, rand- om sample, stratified sample, rep- licate sample, coning and quartering, increment, and many others.

Nomenclature problems in analytical chemistry are studied or coordinated by IUPAC’s com- mission V.A. Its composition at present is as follows:

Titular members: F. Ingman, R.E. van Grieken, W.E. van der Linden, C.L. Graham, L.A. Cur- rie, St. Glab, W. Horwitz, D.L. Massart, M. Parkany.

Associate members: P.S. Goel, Y. Gohshi, H. Mtiller, M. Otto, S.B. Sawin, G.J. Patriarche, J.W. Stahl, P.J. Worsfold.

National representatives: T.M. Tavares (Brazil), L. Sommer (Czechoslovakia), D. Klockow (Germany), K. Danzer (Germany), J. Inczedy (Hungary), D.T. Burns (U.K.), R.D. Reeves (New Zealand), A. Hulanicki (Poland), B. Schreiber (Switzerland), S. Ates (Turkey) and G. Svehla (Ireland).

Among the projects that are under way, one can cite a project

coordinated by bill Horwitz about interlaboratory studies and a project about recommendations for the presentation of results of chemical analysis, prepared for publication by L.A. Currie and G. Svehla. It includes important definitions such as accuracy, rep- eatability, confidence level, rela- tive standard deviation, standard deviation of points about the fitted line, lowest detectable quantity, and many others. New projects about calibration and the detection limit are under con- sideration.

Reference 1 W. Horwitz, Pure and Applied

Chemistry, 6.2 (1990) 1193-1208.

D.L. MASSART

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I Meeting Announcements

Entropy Methods in Chemical Dataprocessing Bristol, U.K., 4 April 1991

This meeting is organised by the U.K. Chemometrics Discussion Group. The concept of entropy was originally proposed by Shan- non in the 1940s and since then has been widely applied to problems in natural science, en- gineering and social sciences.

The applications to chemistry are extremely wide. Examples are

the use of entropy to compare the usefulness of measurement tech- niques; entropy as an aid to ex- perimental design, linear cali- bration, multivariate pattern recognition (projection pursuit); maximum entropy non-linear deconvolution approaches in sig- nal processing and image analysis; the use of entropy in ex- pert systems (e.g. neural net- works).

Examples of applications in gas chromatography, most forms of spectroscopy and X-ray diffrac- tion studies. The interest in these methods in highly diverse. This

meeting will commence with tutorials on the principles of entropy and the philosophy be- hind the method, and continue with lectures illustrating the ap- plications of entropy techniques to a surprising variety of chemical problems.

For further information please contact Mr. A.W. Honey, School of Chemistry, University of Bristol, Canto&% Close, Bristol BS8 lTS, U.K.